Structures, electronic properties and growth strategies of the Fe(ZrO2)(n) (n <= 6) clusters: Ab initio calculations

作者：Li Zhi; Zhao Zhen; Li Shengli^*; Wang Qi

来源：Solid State Communications, 2015, 221: 5-8.

DOI：10.1016/j.ssc.2015.06.006

• Magnetic materials
• Ab initio calculations
• Adsorption
• Growth strategies

To improve the performance of the Fe-ZrO2 films or nanoparticles, the geometries, electronic properties and growth strategies of Fe(ZrO2)(n) are investigated by using first-principles DFT (density functional theory) calculations with the PW91 exchange-correlation functional. The results show that the charges transferred from Fe atom are much smaller than that from Zr atoms by Mulliken charge analysis. Fe(ZrO2)(n) (n=3,6) possess higher stability than other clusters by the differences of the total binding energies. The HOMO-LUMO energy gaps E-g of Fe(ZrO2)(n) (n=4,6) are larger than that of others, which reflects Fe(ZrO2)(n) (n=4,6) are chemical stable. The contributions of the small Fe(ZrO2)(n) clusters to growth at lower temperature as follows: Fe(ZrO2)(n=even) > (ZrO2)(n=odd). It showed that the (ZrO2)(5) clusters are more easier to adsorb ZrO2 molecular while (ZrO2)(4) clusters are more easier to adsorb Fe atom than other considered (ZrO2)(n) clusters.

• 出版日期2015-11
• 单位鞍山师范学院; 辽宁科技大学